<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><br></div><div>Hello,</div><div><br></div><div>Why do you set rkmax to such a small value (3)? My little experience tells me that the larger rkmax the better the accuracy of the calculation. The default value of 7 is most of the time a good choice…</div><div><br></div><div>Pascal</div><br><div><div>Le 9 juin 2015 à 14:25, Farshad Nejadsattari <<a href="mailto:fneja083@uottawa.ca">fneja083@uottawa.ca</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Thank you professor Blaha for your guidance,<div><br></div><div> I think the problem was with the number of k-points that I used, I reduced the number and now the SCF cycles are being completed with less cpu time consumed.</div><div><br></div><div>with regards,</div><div><br></div><div>Farshad Nejadsattari</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Clearly, 1000 k-points (at least in a first scf cycle) are much too much.<br>
<br>
In any case, do:<br>
<br>
top does it show a running lapw1 ? Is it using (near 100%) cpu time. ?<br>
Is there enough memory on this computer ?<br>
<br>
and check case.output1(up ?)<br>
<br>
It lists every k-point (matrix size and cpu-time. So even from a partial output1 file you<br>
should see how long one k-point takes and can estimate how long all should last.<div><div class="h5"><br>
<br>
<br>
<br>
Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Professor Blaha and wien2k community,<br>
<br>
I am working on a structure composed of Fe, Se, O, H and Li atoms, the initialization steps for the SCF calculations proceeded without any problem, though after almost<br>
a week of running the calculations nonstop, the first iteration of the SCF cycle has not yet been completed, it is still at the lapw1 stage.<br>
I have worked on other compounds of rather higher complexity and never have faced this type of problem, I would truly appreciate your assistance in resolving this issue.<br>
<br>
I have attached my case.struct file below and in the initialization procedure I have used a separation energy of -6 Ry, 1000 k- points and an rkmax of 3 because of the<br>
existence of hydrogen (I have also tried rkmax 5).<br>
<br>
with regards,<br>
<br>
Farshad Nejadsattari<br>
<br>
<br></div></div>
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Peter Blaha<br>
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